CAS RN: 53250-85-4
Benzene, 2-chloro-1-methyl-4-(methylthio)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251128 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS53250-85-4
- Purity/Analytical Methods: >99.0%
53250-85-4 / 2-chloro-1-methyl-4-methylsulfanylbenzene
Basic Information
CAS
53250-85-4
Multi CAS
No
Molecular Formula
C8H9CLS
Molecular Weight
172.680000
Exact Mass
172.011349
InChI
InChI=1S/C8H9ClS/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,1-2H3
InChIKey
WHADXSMKJDNHKP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
47.97
TPSA
25.3000
LogP / Solubility
WLOGP
3.37
MLOGP
2.96
XLogP3
4.1
Consensus LogP
3.48
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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